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DOE OSTI2020

Materials Data on Pr5Mg by Materials Project

MgPr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pr atoms to form MgPr12 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent MgPr12 cuboctahedra, and faces with eight equivalent PrPr9Mg3 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.69 Å) Mg–Pr bond lengths. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the third Pr site, Pr is bonded to three equivalent Mg and nine Pr atoms to form distorted PrPr9Mg3 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent PrPr9Mg3 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with four equivalent PrPr9Mg3 cuboctahedra. All Pr–Pr bond lengths are 3.69 Å. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Sb14Rh17 by Materials Project

Pr8Rh17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to nine Rh and six Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.11–3.72 Å. There are a spread of Pr–Sb bond distances ranging from 3.29–3.37 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to nine Rh and eight Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.46–3.67 Å. There are four shorter (3.38 Å) and four longer (3.48 Å) Pr–Sb bond lengths. In the third Pr site, Pr is bonded in a 4-coordinate geometry to ten Rh and six Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.18–3.69 Å. There are four shorter (3.39 Å) and two longer (3.40 Å) Pr–Sb bond lengths. In the fourth Pr site, Pr is bonded in a 1-coordinate geometry to eight Rh and seven Sb atoms. There are a spread of Pr–Rh bond distances ranging from 3.17–3.65 Å. There are a spread of Pr–Sb bond distances ranging from 3.26–3.81 Å. There are seven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Pr and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.61–2.68 Å. In the second Rh site, Rh is bonded in a 11-coordinate geometry to four Pr, three Rh, and four Sb atoms. There are two shorter (2.90 Å) and one longer (2.91 Å) Rh–Rh bond lengths. There are two shorter (2.69 Å) and two longer (2.71 Å) Rh–Sb bond lengths. In the third Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Pr, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.55–2.67 Å. In the fourth Rh site, Rh is bonded to four Pr and four Sb atoms to form a mixture of distorted face and edge-sharing RhPr4Sb4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.69 Å) Rh–Sb bond lengths. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four Pr and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.63–2.66 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to four Pr, one Rh, and four Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.59–2.69 Å. In the seventh Rh site, Rh is bonded in a 10-coordinate geometry to five Pr and five Sb atoms. There are four shorter (2.68 Å) and one longer (2.77 Å) Rh–Sb bond lengths. There are six inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four Pr and five Rh atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to four Pr and five Rh atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms. In the fourth Sb site, Sb is bonded in a 7-coordinate geometry to three Pr, five Rh, and one Sb atom. The Sb–Sb bond length is 3.11 Å. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to four equivalent Pr and four Rh atoms. In the sixth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Pr and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY by Materials Project

YPr is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with twelve YPr3Y9 cuboctahedra, edges with six equivalent YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with eight YPr3Y9 cuboctahedra, and faces with twelve PrPr9Y3 cuboctahedra. There are six shorter (3.67 Å) and three longer (3.72 Å) Pr–Pr bond lengths. All Pr–Y bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr6Y6 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. In the third Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with three equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. All Pr–Y bond lengths are 3.62 Å. In the fourth Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr9Y3 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with fifteen YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.67 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the third Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with nine PrPr6Y6 cuboctahedra, edges with nine PrPr9Y3 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the fourth Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr6Y6 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Pr bond lengths are 3.62 Å. All Y–Y bond lengths are 3.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11O20 by Materials Project

Pr11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Pr+3.64+ sites. In the first Pr+3.64+ site, Pr+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.72 Å. In the second Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.42–2.47 Å. In the third Pr+3.64+ site, Pr+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.56 Å. In the fourth Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.39–2.49 Å. In the fifth Pr+3.64+ site, Pr+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.66 Å. In the sixth Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.41–2.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11Cd45 by Materials Project

Cd45Pr11 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.21–3.43 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.20–3.86 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.32 Å) and twelve longer (3.43 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.33–3.59 Å. In the fifth Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.19–3.72 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.18 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Pr and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.43 Å. In the third Cd site, Cd is bonded to three Pr and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdPr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.20 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Pr and four Cd atoms. There are two shorter (2.93 Å) and two longer (3.10 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Pr and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdPr4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.41 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.09–3.30 Å. In the seventh Cd site, Cd is bonded to four Pr and eight Cd atoms to form distorted CdPr4Cd8 cuboctahedra that share corners with two equivalent CdPr3Cd9 cuboctahedra, edges with two equivalent CdPr4Cd8 cuboctahedra, and faces with twelve CdPr3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.29 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Pr and eight Cd atoms. There are one shorter (3.07 Å) and one longer (3.17 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Pr and seven Cd atoms. The Cd–Cd bond length is 3.06 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Pr and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Pr and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Pr and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Pr and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr14Ag51 by Materials Project

Ag51Pr14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.18–3.44 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.17–3.40 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.19–3.65 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.05–3.45 Å. In the fifth Pr site, Pr is bonded in a 9-coordinate geometry to fifteen Ag atoms. There are a spread of Pr–Ag bond distances ranging from 3.19–3.41 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Pr and eight Ag atoms. There are two shorter (2.79 Å) and six longer (3.00 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Pr and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.28 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.23 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Pr and seven Ag atoms. All Ag–Ag bond lengths are 2.92 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–3.10 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Pr and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–3.19 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Pr and seven Ag atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Pr and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.97–3.02 Å. In the tenth Ag site, Ag is bonded to four Pr and eight Ag atoms to form a mixture of edge and face-sharing AgPr4Ag8 cuboctahedra. There are one shorter (2.81 Å) and one longer (2.82 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Pr and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Pr and eight Ag atoms to form a mixture of edge and face-sharing AgPr4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Pr and six Ag atoms. Both Ag–Ag bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ge13Pt4 by Materials Project

Pr3Pt4Ge13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.29 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.56 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.26–3.29 Å. There are a spread of Pr–Ge bond distances ranging from 3.12–3.56 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to four Pt and twelve Ge atoms. There are two shorter (3.26 Å) and two longer (3.28 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.08–3.59 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.58–2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.65 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.63 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to three Pr and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.65 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.82–2.92 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two equivalent Pt, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.73 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and three Ge atoms. There are one shorter (2.73 Å) and one longer (2.89 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.89 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two equivalent Pt, and two Ge atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to three Pr, two Pt, and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.76 Å. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.86 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. The Ge–Ge bond length is 2.74 Å. In the twelfth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Pr, two Pt, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr15Si10Ni7 by Materials Project

Pr15Ni7Si10 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.36 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three equivalent Si atoms. Both Pr–Ni bond lengths are 2.99 Å. There are two shorter (3.09 Å) and one longer (3.12 Å) Pr–Si bond lengths. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.02 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.32 Å. In the fourth Pr site, Pr is bonded to six Ni and six Si atoms to form a mixture of face and edge-sharing PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.18–3.29 Å. There are four shorter (3.20 Å) and two longer (3.21 Å) Pr–Si bond lengths. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.37 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.40 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to six equivalent Pr and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Fe29Si5 by Materials Project

Pr4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.03–3.34 Å. There are one shorter (3.14 Å) and one longer (3.37 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.03–3.36 Å. The Pr–Si bond length is 3.13 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. Both Fe–Si bond lengths are 2.75 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the fifth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. Both Fe–Si bond lengths are 2.70 Å. In the sixth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.55 Å. There are one shorter (2.43 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. The Fe–Si bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.46 Å. The Fe–Si bond length is 2.59 Å. In the tenth Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.42 Å) and one longer (2.63 Å) Fe–Si bond lengths. In the eleventh Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Si bond length is 2.62 Å. In the twelfth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. The Fe–Si bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Pr, eight Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.61 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Pr, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to one Pr, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Pr, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Mg by Materials Project

MgPr5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pr atoms. There are a spread of Mg–Pr bond distances ranging from 3.49–3.70 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with eighteen PrPr12 cuboctahedra, edges with ten PrPr10Mg2 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.61–3.84 Å. In the second Pr site, Pr is bonded to four equivalent Mg and eight Pr atoms to form a mixture of distorted edge, face, and corner-sharing PrPr8Mg4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.50–3.75 Å. In the third Pr site, Pr is bonded to two equivalent Mg and ten Pr atoms to form a mixture of edge, face, and corner-sharing PrPr10Mg2 cuboctahedra. There are four shorter (3.58 Å) and two longer (3.75 Å) Pr–Pr bond lengths. In the fourth Pr site, Pr is bonded to two equivalent Mg and ten Pr atoms to form distorted PrPr10Mg2 cuboctahedra that share corners with twelve PrPr10Mg2 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. There are two shorter (3.75 Å) and two longer (3.80 Å) Pr–Pr bond lengths. In the fifth Pr site, Pr is bonded to two equivalent Mg and ten Pr atoms to form distorted PrPr10Mg2 cuboctahedra that share corners with twelve PrPr10Mg2 cuboctahedra, edges with fifteen PrPr8Mg4 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. Both Pr–Pr bond lengths are 3.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPr11Se16 by Materials Project

YbPr11Se16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Yb is bonded to eight Se atoms to form distorted YbSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 3.01–3.21 Å. There are six inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. In the second Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.22 Å. In the third Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.04–3.21 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, an edgeedge with one YbSe8 hexagonal bipyramid, edges with three PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share a cornercorner with one YbSe8 hexagonal bipyramid, corners with seven PrSe8 hexagonal bipyramids, edges with four PrSe8 hexagonal bipyramids, a faceface with one YbSe8 hexagonal bipyramid, and faces with seven PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.21 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form distorted PrSe8 hexagonal bipyramids that share corners with eight PrSe8 hexagonal bipyramids, edges with two equivalent YbSe8 hexagonal bipyramids, edges with two equivalent PrSe8 hexagonal bipyramids, and faces with eight PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.21 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Yb and five Pr atoms to form a mixture of distorted edge, face, and corner-sharing SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SeYbPr5 octahedra, and faces with five SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the sixth Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the seventh Se site, Se is bonded to six Pr atoms to form a mixture of distorted edge, face, and corner-sharing SePr6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the eighth Se site, Se is bonded to one Yb and five Pr atoms to form distorted SeYbPr5 octahedra that share corners with fifteen SeYbPr5 octahedra, edges with six SePr6 octahedra, and faces with five SeYbPr5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Pr5Sn7 by Materials Project

Li2Pr5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Pr and five Sn atoms. The Li–Pr bond length is 3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.90–3.14 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to one Pr and six Sn atoms. The Li–Pr bond length is 3.38 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.46 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.64 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.22–3.60 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.60 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.18–3.43 Å. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.19–3.86 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.25 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Pr, and two Sn atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Li, five Pr, and two Sn atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Pr, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. The Sn–Sn bond length is 3.14 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to one Li, six Pr, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5S9 by Materials Project

Pr5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pr+3.60+ sites. In the first Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.02 Å. In the second Pr+3.60+ site, Pr+3.60+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.09 Å. In the third Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.04 Å. In the fourth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.14 Å. In the fifth Pr+3.60+ site, Pr+3.60+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.14 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Pr+3.60+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Pr+3.60+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to four Pr+3.60+ and four S2- atoms. There are a spread of S–S bond distances ranging from 2.51–2.79 Å. In the fourth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Pr+3.60+ atoms. In the seventh S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the eighth S2- site, S2- is bonded to five Pr+3.60+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Pr+3.60+ and two equivalent S2- atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr+3.60+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Pr5Nb(Sn2O15)2 by Materials Project

Ba10Pr5Nb(Sn2O15)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.41 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.41 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.39 Å. There are three inequivalent Pr+3.80+ sites. In the first Pr+3.80+ site, Pr+3.80+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are five shorter (2.34 Å) and one longer (2.41 Å) Pr–O bond lengths. In the second Pr+3.80+ site, Pr+3.80+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Pr–O bond distances ranging from 2.34–2.42 Å. In the third Pr+3.80+ site, Pr+3.80+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.34 Å) and two longer (2.41 Å) Pr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Nb–O bond lengths are 2.02 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are five shorter (2.09 Å) and one longer (2.10 Å) Sn–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr+3.80+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr+3.80+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr+3.80+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Pr2H3(S2O9)2 by Materials Project

K2Pr2H3(S2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.19 Å. There are two inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.66 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.84 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr+3.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr+3.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr+3.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pr+3.50+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Pr+3.50+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr+3.50+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Pr+3.50+, and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Pr+3.50+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6N8O33 by Materials Project

Pr6N8O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.66 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.64 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.80 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one Pr and one N atom. In the twelfth O site, O is bonded in a distorted linear geometry to two equivalent Pr atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one N atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9O16 by Materials Project

Pr9O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr+3.56+ sites. In the first Pr+3.56+ site, Pr+3.56+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.68 Å. In the second Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, edges with two equivalent PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.41–2.56 Å. In the third Pr+3.56+ site, Pr+3.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the fourth Pr+3.56+ site, Pr+3.56+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.35–2.41 Å. In the fifth Pr+3.56+ site, Pr+3.56+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two equivalent PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Pr–O bond distances ranging from 2.39–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.56+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPr6OsI10 by Materials Project

KPr6OsI10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five I atoms. There are a spread of K–I bond distances ranging from 3.66–4.15 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.61 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. The Pr–Os bond length is 2.84 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.50 Å. In the fourth Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 1–45°. The Pr–Os bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.49 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are six inequivalent I sites. In the first I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to one K and three Pr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one K and three Pr atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one K and two Pr atoms.

36 MATERIALS SCIENCE↗